[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C19H14ClFN2O5 — CID 31958862

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClFN2O5/c20-18-15(2-1-9-22-18)23-17(24)11-27-19(25)16-8-7-14(28-16)10-26-13-5-3-12(21)4-6-13/h1-9H,10-11H2,(H,23,24)
InChIKeyUVQRTPOJBRENRW-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.84
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 31958862) has the molecular formula C19H14ClFN2O5 and a molecular weight of 404.78 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID31958862
Molecular FormulaC19H14ClFN2O5
Molecular Weight404.78 g/mol
Exact Mass404.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClFN2O5/c20-18-15(2-1-9-22-18)23-17(24)11-27-19(25)16-8-7-14(28-16)10-26-13-5-3-12(21)4-6-13/h1-9H,10-11H2,(H,23,24)
InChIKeyUVQRTPOJBRENRW-UHFFFAOYSA-N
XLogP3.84
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468770
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31666110
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468764
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 24557683
[2-(3-fluoroanilino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468702
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949320
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31633710
2-(4-aminophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 54915873
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-3-pyridinyl)furan-2-carboxamide
CID 1084332
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 39799937
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46789677

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 31958862) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is O=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is UVQRTPOJBRENRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O5/c20-18-15(2-1-9-22-18)23-17(24)11-27-19(25)16-8-7-14(28-16)10-26-13-5-3-12(21)4-6-13/h1-9H,10-11H2,(H,23,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 404.78 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 31958862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).